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CHEMBRIDGE-ZINC02063648

 MMsINC code: MMs00701237
Type: Neutral
Formula: C22H23ClN2O4
SMILES:   Clc1ccc(cc1)C1NC(=O)N(CC)C(C)=C1C(OCCOc1ccccc1)=O
InChI:   InChI=1/C22H23ClN2O4/c1-3-25-15(2)19(20(24-22(25)27)16-9-11-17(23)12-10-16)21(26)29-14-13-28-18-7-5-4-6-8-18/h4-12,20H,3,13-14H2,1-2H3,(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.889 g/mol  logS: -5.31779  SlogP: 4.4179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120572  Sterimol/B1: 2.26601  Sterimol/B2: 3.42895  Sterimol/B3: 5.26631
  Sterimol/B4: 8.9573  Sterimol/L: 17.7662 
 
 Surface and Volume Properties
  Accessible surface: 659.669  Positive charged surface: 379.736  Negative charged surface: 279.933  Volume: 386.375
  Hydrophobic surface: 556.833  Hydrophilic surface: 102.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.